[CP2K-user] [CP2K:17377] SCF cycle energy going crazy in QM/MM cal with hybrids

[Mrinmoy Mandal]

Hi Kush

I am also facing similar problem.  How did you solve your problem? 

Best,
mrinmoy

On Tuesday, 30 November 2021 at 20:44:33 UTC-10 kushagra... at stu.upes.ac.in 
wrote:

> Hi Fabian
>
> Thanks for your response. I tried your suggestions, but that did not help 
> me. My SCF cycle energies are still going haywire. Any other thoughts?
>
> Regards
> Kush
>
> On Tuesday, November 30, 2021 at 7:56:12 PM UTC+5:30 fabia... at gmail.com 
> wrote:
>
>> Hi Kush,
>>
>> Your eps values are probably not tight enough, try lowering them:
>>
>>      EPS_DEFAULT 1.0E-10 ->     EPS_DEFAULT 1.0E-12
>>      EPS_PGF_ORB 1.0E-03 ->      EPS_PGF_ORB 1.0E-06 or lower (this 
>> probably even triggers a warning in your output!)
>>
>>      EPS_SCHWARZ 1.0E-6 -> EPS_SCHWARZ 1.0E-7 or lower
>>
>> Also MAX_SCF for the inner scf loop should not be larger than 30:
>>
>> MAX_SCF 300 -> MAX_SCF 30
>>
>> Cheers,
>>
>> Fabian
>> On 30.11.2021 13:24, Kushagra Agrawal wrote:
>>
>> Hi
>> I am trying to run a DFT calculation for the QM part of a QM/MM region 
>> with hybrid functional PBE0.
>> When I run it, the energy of SCF gives random value for each iteration 
>> instead of systematically going down as expected. Naturally, the system 
>> also does not converge after long cycles. can someone point to what could 
>> be wrong in my file. I am attaching my input file here for reference.
>> Regards
>> Kush
>>
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>>
>>

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